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| CAS No.: | 821-57-8 |
|---|---|
| Name: | 7-CHLOROHEPTANOIC ACID |
| Molecular Structure: | |
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| Formula: | C7H13ClO2 |
| Molecular Weight: | 164.632 |
| Synonyms: | 7-Chloroheptanoicacid;w-Chloroheptanoic acid; |
| Density: | 1.096 g/cm3 |
| Boiling Point: | 269.8 °C at 760 mmHg |
| Flash Point: | 117 °C |
| PSA: | 37.30000 |
| LogP: | 2.26030 |
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Specification
This chemical is called Heptanoic acid, 7-chloro-, and its systematic name is 7-chloroheptanoic acid. With the molecular formula of C7H13ClO2, its molecular weight is 164.63. The CAS registry number of this chemical is 821-57-8.
Other characteristics of the Heptanoic acid, 7-chloro can be summarised as followings: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): -0.56; (5)ACD/BCF (pH 5.5): 3.3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 48.03; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 40.89 cm3; (15)Molar Volume: 150 cm3; (16)Polarizability: 16.21×10-24cm3; (17)Surface Tension: 37.2 dyne/cm; (18)Density: 1.096 g/cm3; (19)Flash Point: 117 °C; (20)Enthalpy of Vaporization: 55.91 kJ/mol; (21)Boiling Point: 269.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00201 mmHg at 25°C.
Uses of this chemical: The Heptanoic acid, 7-chloro- could react with methanol, and obtain the 7-chloro-heptanoic acid methyl ester. This reaction needs the reagent of SOCl2. The yield is 86 %. In addition, this reaction should be taken for 12 hours at the temperature of 20 °C.
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You can still convert the following datas into molecular structure:
1.SMILES: ClCCCCCCC(=O)O
2.InChI: InChI=1/C7H13ClO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)
3.InChIKey: IGNBKLCFKTYIRI-UHFFFAOYAB
The toxicity data is as follows:
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source mouse LD50 oral 1800mg/kg (1800mg/kg) BEHAVIORAL: EXCITEMENT
BEHAVIORAL: MUSCLE WEAKNESS
BEHAVIORAL: TETANYGigiena i Sanitariya. For English translation, see HYSAAV. Vol. 27(10), Pg. 12, 1962. mouse LDLo subcutaneous 2200mg/kg (2200mg/kg) BEHAVIORAL: GENERAL ANESTHETIC Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 27(10), Pg. 12, 1962. rat LD50 oral 1800mg/kg (1800mg/kg) BEHAVIORAL: EXCITEMENT
BEHAVIORAL: MUSCLE WEAKNESS
BEHAVIORAL: TETANYGigiena i Sanitariya. For English translation, see HYSAAV. Vol. 27(10), Pg. 12, 1962.